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Methylpropanediol
METHYLPROPANEDIOL · 2-methylpropane-1,3-diol · MP Diol · 2-Methyl-1,3-propanediol (MPO) · MPDIOL(R) · MPDIOL MPD · 2-METHYL-1,3- · MP diol glycol
Identifikatoren & physikalische Daten
| CAS No. | 2163-42-0 |
|---|---|
| Summenformel | C4H10O2 |
| Durchschnittliche Molmasse | 90,12 g/mol |
| Monoisotopische Masse | 90,06807956 g/mol |
| SMILES | CC(CO)CO |
| InChIKey | QWGRWMMWNDWRQN-UHFFFAOYSA-N |
| PubChem CID | 75103 |
| ChEMBL | CHEMBL3183047 |
| EC No. | 412-350-5 |
| DTXSID | DTXSID3029231 |
Chemische & physikalische Eigenschaften
| XLogP | -0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 24,7 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| Kosmetika | Cosmetic ingredients (Methylpropanediol) -> CIR (Cosmetic Ingredient Review)Solvent |
| SpringerMaterials Properties | Density |
| LogP (Verteilungskoeffizient) | log Kow = 0.24 at 20 °C |
| Geruch | Little or no odor |
| Dichte | 1.015 g/ cu cm at 25 °C1.015 g/mL at 25 °C (lit.) |
| Color/Form | LiquidClear, colorless liquid |
| Löslichkeit | In water, greater than or equal to 3000 mg/L at 25 °CChloroform (Soluble), DMSO (Slightly), Methanol (Slightly) |
| Flammpunkt | 127 °C127 °C (261 °F) - closed cup>230 °F |
| Siedepunkt | 211 °C123-125 °C/20 mmHg (lit.) |
| Schmelzpunkt | -91 °C-91 °C (lit.) |
| Dampfdichte | 3.113.2 (vs air) |
| Brechungsindex | n20/D 1.445(lit.) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 14.51±0.10(Predicted) |
| Aggregatzustand | Oil |
| Farbe | Colourless |
| Geruch | little to no odor |
| BRN | 1731422 |
| Henry-Konstante | 6.9×102 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| Kosmetik-Inhaltsstoffe Funktionen | SOLVENT |
| InChI | 1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3 |
| InChIKey | QWGRWMMWNDWRQN-UHFFFAOYSA-N |
| SMILES | CC(CO)CO |
| LogP (Verteilungskoeffizient) | -0.740 (est) |
| CAS Datenbank | 2163-42-0(CAS DataBase Reference) |
| NIST chemische Informationen | Propane-1,3-diol, 2-methyl-(2163-42-0) |
| EPA chemische Informationen | 1,3-Propanediol, 2-methyl- (2163-42-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 99.5% (196 of 197) of all reports.Not ClassifiedAggregated GHS information provided per 197 reports by companies from 2 notifications to the ECHA C&L Inventory.This chemical does not meet GHS hazard criteria for 98.9% (187 of 189) of all reports.Aggregated GHS information provided per 189 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Propanediol, 2-methyl-1,3-Propanediol, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/90841,3-Propanediol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | NC Assessments - 2-Methyl-1,3-Propanediol: Health and Environment |
| Gefahrenübersicht | Effects in oral lethal dose studies include diarrhea[RTECS] NOAEL (maternal and developmental toxicity) = 1000 mg/kg-bw/day (based on no effects at the highest dose tested)[EPA ChAMP] May cause irritation[MSDSonline] |
| EPA Safer Chemical | Chemical: Methyl propanediol |
| FIFRA-Anforderungen | Residues of 2-methyl-1,3-propanediol are exempted from the requirement of a tolerance when used in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest. Use: solvent, surfactant.Residues of 2-methyl-1,3-propanediol are exempted from the requirement of a tolerance when used in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to animals. Use: solvent, surfactant. |
Anwendungen & Verwendung
Beschreibung
2-Methyl-1,3-propanediol, MPD, is produced by Arco with an estimated capacity of about 7000 t/a. The process is designed for the production of 1,4-butanediol as an alternative to Reppe technology and the acetoxylation of butadiene. The raw material propylene oxide is isomerized to allyl alcohol in the fifirst step. Hydroformylation of allyl alcohol gives 4- hydroxybutanal (79 %) and 3-hydroxy-2-methylpropanal (11 %). The last step comprises hydrogenation of the n and iso intermediates to the corresponding diols.
Verwenden
β-Hydroxyisobutanol is used as a reagent in the synthesis of pyrazolo[1,5-a]pyridinecarbonyl-substituted spirocyclic piperidine ketals as inhibitors of HCV protein NS4B and of hepatitis C viral replication and their lack of cytotoxicity in human cells.